NMR software

What I really wanted to do was to read a review on NMR software. I have been waiting for more than a decade; never seen a web review. During this prolonged period the things I wanted to read have increased up to the point that I am now able to write the reviews by myself, and much more. I will explain why NMR software is the most useful of all softwares, why nobody really cares about it, how you can use it, how you can get desperate with it, how you can write your own and why. Add your comments!

Monday, January 30, 2012

In the beginning computers were computational tools with no graphic interface. From the user's point of view CW-NMR and FT-NMR were equivalent, because both of them plotted the results on paper and the analysis only began after printing. People ignored that FT spectrometers contained a computer and a program. Things changed with the structural determinations of biopolymers by Wüthrich and others. The 80s were a period of economical growth, protein NMR was a promising new field, Bill Gates was becoming the richest man in the world with his software company, so combining NMR with software was a risky but potentially lucrative investment. There was money and there were people looking for it. Not forgetting that you really needed a good software to process 2-D NMR. The first generation of stand-alone NMR software (separated from a spectrometer) was written with biopolymers in mind: Felix, Triad, etc…In the 90s personal computers became moderately fast and were finally able to complete a FT operation in a matter of seconds or minutes, instead of hours. A new concept was possible: off-line processing. Basically it means working far from the spectrometer. Gates had already created Windows, and Bruker created a program for it, called Win-NMR. In theory it was a good idea, because Windows offered a graphic interface that was unknown on the spectrometers of the epoch. In practice it didn't work too much, for a number of reasons. Computers weren't so widely available as today, chemists didn't want to come out of the spectrometer room without a plot (and after having it, they didn't ask for more), writing software was not something Bruker was celebrated for, the price was absurdly high.A few years later the web arrived everywhere and with it free software: RMN, SwaN-MR, Mestre-C, SpinWorks for the small molecules; NMRPipe, PROSA and Gifa for the big molecules; never the twain shall meet. Free software is not forever: the organizations that fund the projects gets soon tired of spending money, in a matter of years. Computers evolve in the meanwhile, old software doesn't run on new machines and it needs to be recompiled. The source code is often non available but, even when it is, a lot of hard work is required. See for example how long it took for the Vespa team to revive PyGAMMA. Eventually people understood that freedom comes from money: you pay for your copy and the programmer keeps working on the product, no dependance from big sponsors. Gifa became NMRNoteBook, Mestre-C became MestreNova, SwaN-MR became iNMR. While free software was going commercial, commercial software became free. Jeol began giving away Jeol Delta. That was quite natural too. In theory the company makes money with the hardware, so they can afford to renounce to the revenues from software, if this helps to make them more popular and Jeol always needs because they are, historically, the no. 3. For similar reasons I suppose, ACD did not ask money for their drawing program ChemSketch. For every person that knows the name "ChemSketch" there are probably 1000 that know "ChemDraw"… So you may think that Bruker and Agilent should do the same: give the software for free and make money with the hardware, because you can duplicate software at no cost and, in their case, the program was born as a part of the spectrometer, it has already been paid for. I have the impression that the contrary is true. It's like with printers and cartridges, or with razors and blades, or with espresso machines and coffee, etc… Bruker and Agilent compete with each other, they must keep the price of the spectrometers as low as possible and make the revenues with service and accessories, like software.Things changed again two years ago, when ACD decided to give away the NMR Processor for free (for non commercial use). Apparently, the rationale is: they sell many products. In the field where they have a monopoly, they can keep the price absurdly high. In the field where there is competition, they lower the price to zero, so the competitors will soon starve to death and a new monopoly is created. Another possible rationale is: they have lost their battle against the competition and this is their revenge. Whatever the reason, it unleashed a chain reaction. After another year the Notebook became free too (for non commercial use, etc…). To tell the truth, I remember that, many years ago, searching with Google, I landed on a page where they hosted a beta version of the program, which was freely available. When, after a few months, the expiration date arrived, the "expired" tag appeared, but the program was still full-functional.The model is common nowadays: the basic subscription is free, the premium subscription is so expensive that compensates. The equivalent of the premium subscription are the additional modules that add functionality to the basic program. Around the same time, last summer I received an invitation from Bruker: "Come visit our booth and we'll install TopSpin for free on your Mac. The program will last for 3 years". After another week, Agilent invited me saying: "We'll give you our program not just for the Mac, but for any OS and it will never expire". This is really a bad thing to see. First they ask you 10 thousands euro. After a few years, when people realize that other programs, which cost 30 times less, are actually better, they lower the price to zero but never admit the defeat nor apologize with the old customers (or give them the 10 thousands euro back…).There's a difference between free and commercial software. When you need help, in the latter case you know whom to call. In the former case you write into a forum and the chances that you receive the proper answer are rather small. With the multitude of available programs it's rare to find an expert into any of them. NMR is just a technique that is used in conjunction with other ones. Most of the users of NMR software are expert in other fields. The number of people who needs explanations is much higher than the number of people who can provide them. It happens that, when a feature is only available in free software, people desire it to be included into commercial software. Can't you believe it? Here is a case.